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Acta Cryst. (2009). E65, i69 [ doi:10.1107/S1600536809033133 ]
K1.65V1.78W0.22O2(AsO4)2
Online 29 août 2009
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(V-O) = 0.007 Å
- Disorder in main residue
- R factor = 0.048
- wR factor = 0.064
- Data-to-parameter ratio = 32.1
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT701_ALERT_1_A Bond Calc 3.178(9), Rep 3.145(8), Dev.. 3.67 Sigma
K2 -O5 1.555 1.655
PLAT702_ALERT_1_A Angle Calc 65.5(2), Rep 66.4(2), Dev.. 4.50 Sigma
O7 -V1 -O9 2.546 1.555 4.554
PLAT702_ALERT_1_A Angle Calc 84.1(3), Rep 85.6(3), Dev.. 5.00 Sigma
O7 -W -O5 1.655 1.555 3.556
PLAT702_ALERT_1_A Angle Calc 84.1(3), Rep 85.6(3), Dev.. 5.00 Sigma
O7 -V2 -O5 1.655 1.555 3.556
PLAT702_ALERT_1_A Angle Calc 119.9(2), Rep 119.1(2), Dev.. 4.00 Sigma
O6 -K1 -O5 2.656 1.555 2.556
PLAT702_ALERT_1_A Angle Calc 90.6(2), Rep 91.4(2), Dev.. 4.00 Sigma
O1 -K1 -O5 1.555 1.555 2.556
PLAT702_ALERT_1_A Angle Calc 117.6(2), Rep 116.94(19), Dev.. 3.30 Sigma
O7 -K2 -O10 4.554 1.555 3.546
Alert level B
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem... n
PLAT230_ALERT_2_B Hirshfeld Test Diff for As -- O3 .. 7.82 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) V1 -- O4_e .. 22.48 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) V1 -- O8_i .. 17.91 su
PLAT701_ALERT_1_B Bond Calc 2.086(8), Rep 2.069(7), Dev.. 2.12 Sigma
V1 -O8 1.555 4.554
PLAT701_ALERT_1_B Bond Calc 3.389(7), Rep 3.410(7), Dev.. 3.00 Sigma
AS -O7 1.555 3.546
PLAT701_ALERT_1_B Bond Calc 3.269(7), Rep 3.284(7), Dev.. 2.14 Sigma
AS1 -O9 1.555 3.456
PLAT701_ALERT_1_B Bond Calc 3.204(8), Rep 3.181(8), Dev.. 2.88 Sigma
K1 -O3 1.555 1.555
PLAT701_ALERT_1_B Bond Calc 3.165(8), Rep 3.147(8), Dev.. 2.25 Sigma
K1 -O9 1.555 1.555
PLAT701_ALERT_1_B Bond Calc 2.790(7), Rep 2.775(6), Dev.. 2.14 Sigma
K1 -O10 1.555 4.554
PLAT702_ALERT_1_B Angle Calc 90.2(3), Rep 89.4(2), Dev.. 2.67 Sigma
O3 -W -O10 4.555 1.555 1.555
PLAT702_ALERT_1_B Angle Calc 81.7(3), Rep 80.8(3), Dev.. 3.00 Sigma
O5 -W -O10 3.556 1.555 1.555
PLAT702_ALERT_1_B Angle Calc 90.2(3), Rep 89.4(2), Dev.. 2.67 Sigma
O3 -V2 -O10 4.555 1.555 1.555
PLAT702_ALERT_1_B Angle Calc 81.7(3), Rep 80.8(2), Dev.. 3.00 Sigma
O5 -V2 -O10 3.556 1.555 1.555
PLAT702_ALERT_1_B Angle Calc 109.9(4), Rep 111.0(3), Dev.. 2.75 Sigma
O6 -AS -O5 1.555 1.555 1.555
PLAT702_ALERT_1_B Angle Calc 51.1(3), Rep 51.8(3), Dev.. 2.33 Sigma
O7 -AS -O5 3.546 1.555 1.555
PLAT702_ALERT_1_B Angle Calc 95.9(3), Rep 95.2(3), Dev.. 2.33 Sigma
O1 -AS -O5 1.555 1.555 1.555
PLAT702_ALERT_1_B Angle Calc 108.3(4), Rep 107.2(4), Dev.. 2.75 Sigma
O3 -AS -O9 1.555 1.555 1.555
PLAT702_ALERT_1_B Angle Calc 94.7(3), Rep 94.0(3), Dev.. 2.33 Sigma
O9 -AS -O10 1.555 1.555 4.554
PLAT702_ALERT_1_B Angle Calc 73.3(3), Rep 74.0(3), Dev.. 2.33 Sigma
O7 -AS1 -O9 1.555 1.555 3.456
PLAT702_ALERT_1_B Angle Calc 53.7(2), Rep 54.16(19), Dev.. 2.30 Sigma
O3 -K1 -O5 1.555 1.555 2.556
PLAT702_ALERT_1_B Angle Calc 104.2(2), Rep 104.8(2), Dev.. 3.00 Sigma
O5 -K1 -O9 2.556 1.555 1.555
PLAT702_ALERT_1_B Angle Calc 59.2(2), Rep 58.7(2), Dev.. 2.50 Sigma
O8 -K2 -O9 1.555 1.555 1.555
Alert level C
ABSMU01_ALERT_1_C The ratio of given/expected absorption coefficient lies
outside the range 0.99 <> 1.01
Calculated value of mu = 12.531
Value of mu given = 12.695
GOODF01_ALERT_2_C The least squares goodness of fit parameter lies
outside the range 0.80 <> 2.00
Goodness of fit given = 2.880
STRVA01_ALERT_4_C Flack test results are ambiguous.
From the CIF: _refine_ls_abs_structure_Flack 0.430
From the CIF: _refine_ls_abs_structure_Flack_su 0.030
PLAT087_ALERT_2_C Unsatisfactory S value (Too High) .............. 2.88
PLAT113_ALERT_2_C ADDSYM Suggests Possible Pseudo/New Space-group. Pcca
PLAT213_ALERT_2_C Atom V1 has ADP max/min Ratio ..... 3.20 prola
PLAT213_ALERT_2_C Atom O1 has ADP max/min Ratio ..... 3.30 oblat
PLAT213_ALERT_2_C Atom O2 has ADP max/min Ratio ..... 3.80 prola
PLAT213_ALERT_2_C Atom O9 has ADP max/min Ratio ..... 3.30 oblat
PLAT230_ALERT_2_C Hirshfeld Test Diff for As -- O5 .. 5.80 su
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.25 Ratio
PLAT051_ALERT_1_C Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 1.29 Perc.
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ?
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... W
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... V2
PLAT701_ALERT_1_C Bond Calc 1.814(7), Rep 1.823(7), Dev.. 1.29 Sigma
V1 -O4 1.555 2.646
PLAT701_ALERT_1_C Bond Calc 3.566(7), Rep 3.557(6), Dev.. 1.29 Sigma
W -O6 1.555 4.555
PLAT701_ALERT_1_C Bond Calc 1.766(7), Rep 1.774(7), Dev.. 1.14 Sigma
W -O8 1.555 1.555
PLAT701_ALERT_1_C Bond Calc 3.566(7), Rep 3.557(6), Dev.. 1.29 Sigma
V2 -O6 1.555 4.555
PLAT701_ALERT_1_C Bond Calc 1.766(7), Rep 1.774(7), Dev.. 1.14 Sigma
V2 -O8 1.555 1.555
PLAT701_ALERT_1_C Bond Calc 3.484(7), Rep 3.474(7), Dev.. 1.43 Sigma
AS -O10 1.555 4.554
PLAT701_ALERT_1_C Bond Calc 3.254(7), Rep 3.243(6), Dev.. 1.57 Sigma
AS1 -O6 1.555 4.555
PLAT701_ALERT_1_C Bond Calc 2.729(9), Rep 2.718(8), Dev.. 1.22 Sigma
K1 -O5 1.555 2.556
PLAT702_ALERT_1_C Angle Calc 172.9(3), Rep 172.3(3), Dev.. 2.00 Sigma
O6 -V1 -O9 1.555 1.555 4.554
PLAT702_ALERT_1_C Angle Calc 93.9(3), Rep 94.3(4), Dev.. 1.33 Sigma
O4 -V1 -O9 2.646 1.555 4.554
PLAT702_ALERT_1_C Angle Calc 88.9(3), Rep 88.4(3), Dev.. 1.67 Sigma
O1 -V1 -O9 4.554 1.555 4.554
PLAT702_ALERT_1_C Angle Calc 118.8(2), Rep 118.5(2), Dev.. 1.50 Sigma
O6 -W -O7 4.555 1.555 1.655
PLAT702_ALERT_1_C Angle Calc 64.4(2), Rep 64.1(2), Dev.. 1.50 Sigma
O6 -W -O10 4.555 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 173.8(3), Rep 173.4(3), Dev.. 1.33 Sigma
O8 -W -O5 1.555 1.555 3.556
PLAT702_ALERT_1_C Angle Calc 95.6(3), Rep 96.0(3), Dev.. 1.33 Sigma
O4 -W -O10 1.555 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 81.9(3), Rep 82.3(3), Dev.. 1.33 Sigma
O7 -W -O3 1.655 1.555 4.555
PLAT702_ALERT_1_C Angle Calc 118.8(2), Rep 118.5(2), Dev.. 1.50 Sigma
O6 -V2 -O7 4.555 1.555 1.655
PLAT702_ALERT_1_C Angle Calc 64.4(2), Rep 64.1(2), Dev.. 1.50 Sigma
O6 -V2 -O10 4.555 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 173.8(3), Rep 173.4(3), Dev.. 1.33 Sigma
O8 -V2 -O5 1.555 1.555 3.556
PLAT702_ALERT_1_C Angle Calc 95.6(3), Rep 96.0(3), Dev.. 1.33 Sigma
O4 -V2 -O10 1.555 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 81.9(3), Rep 82.3(3), Dev.. 1.33 Sigma
O7 -V2 -O3 1.655 1.555 4.555
PLAT702_ALERT_1_C Angle Calc 61.1(3), Rep 60.7(2), Dev.. 1.33 Sigma
O6 -AS -O8 1.555 1.555 4.554
PLAT702_ALERT_1_C Angle Calc 95.5(3), Rep 96.0(3), Dev.. 1.67 Sigma
O6 -AS -O7 1.555 1.555 3.546
PLAT702_ALERT_1_C Angle Calc 152.4(3), Rep 152.0(2), Dev.. 1.33 Sigma
O6 -AS -O1 1.555 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 68.1(2), Rep 67.8(2), Dev.. 1.50 Sigma
O6 -AS -O10 1.555 1.555 4.554
PLAT702_ALERT_1_C Angle Calc 122.14(18), Rep 122.41(17), Dev.. 1.50 Sigma
O8 -AS -O1 4.554 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 56.1(3), Rep 56.6(3), Dev.. 1.67 Sigma
O8 -AS -O3 4.554 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 47.76(16), Rep 47.58(16), Dev.. 1.12 Sigma
O8 -AS -O2 4.554 1.555 2.546
PLAT702_ALERT_1_C Angle Calc 143.4(3), Rep 143.0(3), Dev.. 1.33 Sigma
O8 -AS -O9 4.554 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 55.4(3), Rep 55.0(3), Dev.. 1.33 Sigma
O4 -AS -O5 3.446 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 58.7(3), Rep 59.1(3), Dev.. 1.33 Sigma
O4 -AS -O9 3.446 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 92.86(16), Rep 92.65(16), Dev.. 1.31 Sigma
O7 -AS -O1 3.546 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 94.43(16), Rep 94.61(16), Dev.. 1.13 Sigma
O7 -AS -O2 3.546 1.555 2.546
PLAT702_ALERT_1_C Angle Calc 69.7(3), Rep 70.2(3), Dev.. 1.67 Sigma
O7 -AS -O9 3.546 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 94.1(3), Rep 94.6(3), Dev.. 1.67 Sigma
O3 -AS -O2 1.555 1.555 2.546
PLAT702_ALERT_1_C Angle Calc 55.7(3), Rep 55.3(3), Dev.. 1.33 Sigma
O3 -AS -O10 1.555 1.555 4.554
PLAT702_ALERT_1_C Angle Calc 110.4(4), Rep 110.9(4), Dev.. 1.25 Sigma
O5 -AS -O9 1.555 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 153.5(3), Rep 153.1(3), Dev.. 1.33 Sigma
O5 -AS -O10 1.555 1.555 4.554
PLAT702_ALERT_1_C Angle Calc 156.7(3), Rep 157.2(3), Dev.. 1.67 Sigma
O2 -AS -O9 2.546 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 75.0(2), Rep 74.7(2), Dev.. 1.50 Sigma
O6 -AS1 -O10 4.555 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 57.2(3), Rep 56.8(3), Dev.. 1.33 Sigma
O8 -AS1 -O1 1.555 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 58.0(3), Rep 58.4(2), Dev.. 1.33 Sigma
O8 -AS1 -O10 1.555 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 109.8(3), Rep 109.3(3), Dev.. 1.67 Sigma
O7 -AS1 -O1 1.555 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 98.1(2), Rep 98.39(18), Dev.. 1.45 Sigma
O6 -K1 -O8 2.656 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 120.2(2), Rep 119.8(2), Dev.. 2.00 Sigma
O6 -K1 -O2 2.656 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 51.6(2), Rep 51.25(18), Dev.. 1.75 Sigma
O8 -K1 -O1 1.555 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 141.7(2), Rep 142.1(2), Dev.. 2.00 Sigma
O8 -K1 -O5 1.555 1.555 2.556
PLAT702_ALERT_1_C Angle Calc 50.30(18), Rep 50.10(18), Dev.. 1.11 Sigma
O8 -K1 -O9 1.555 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 85.0(2), Rep 84.7(2), Dev.. 1.50 Sigma
O4 -K1 -O2 1.555 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 71.0(3), Rep 71.5(2), Dev.. 1.67 Sigma
O5 -K1 -O2 2.556 1.555 1.555
PLAT702_ALERT_1_C Angle Calc 119.7(2), Rep 120.0(2), Dev.. 1.50 Sigma
O8 -K2 -O7 1.555 1.555 4.554
PLAT702_ALERT_1_C Angle Calc 112.4(2), Rep 112.7(2), Dev.. 1.50 Sigma
O7 -K2 -O1 4.554 1.555 1.655
PLAT702_ALERT_1_C Angle Calc 88.6(2), Rep 88.3(2), Dev.. 1.50 Sigma
O7 -K2 -O5 4.554 1.555 1.655
PLAT702_ALERT_1_C Angle Calc 74.5(3), Rep 74.1(2), Dev.. 1.33 Sigma
O1 -K2 -O3 1.655 1.555 1.655
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: W -- O6 .. 3.56 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: V2 -- O6 .. 3.56 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: AS -- O2 .. 3.52 Ang.
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 35.96
From the CIF: _reflns_number_total 3754
Count of symmetry unique reflns 2252
Completeness (_total/calc) 166.70%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 1502
Fraction of Friedel pairs measured 0.667
Are heavy atom types Z>Si present yes
PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 2.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 5
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 0.43
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 32.00 Perc.
PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found !
7 ALERT level A = In general: serious problem
23 ALERT level B = Potentially serious problem
74 ALERT level C = Check and explain
8 ALERT level G = General alerts; check
90 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
12 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
7 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
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